S535-0419 Screening compound: methyl 4-({4-[(morpholin-4-yl)methyl]azepane-1-carbonyl}amino)benzoate

S535-0419 Screening compound: methyl 4-({4-[(morpholin-4-yl)methyl]azepane-1-carbonyl}amino)benzoate
S535-0419 Screening compound: methyl 4-({4-[(morpholin-4-yl)methyl]azepane-1-carbonyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound S535-0419
methyl 4-({4-[(morpholin-4-yl)methyl]azepane-1-carbonyl}amino)benzoate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S535-0419

Molecular Formula

C20H29N3O4 (C20 H29 N3 O4)

Compound Name

methyl 4-({4-[(morpholin-4-yl)methyl]azepane-1-carbonyl}amino)benzoate

IUPAC name

methyl 4-({4-[(morpholin-4-yl)methyl]azepane-1-carbonyl}amino)benzoate

SMILES

COC(c(cc1)ccc1NC(N1CCC(CN2CCOCC2)CCC1)=O)=O

InChI

InChI=1S/C20H29N3O4/c1-26-19(24)17-4-6-18(7-5-17)21-20(25)23-9-2-3-16(8-10-23)15-22-11-13-27-14-12-22/h4-7,16H,2-3,8-15H2,1H3,(H,21,25)/t16-/m1/s1

InChI Key

ANJNETNULRFGIY-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD30466575

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.301

Distribution Coefficient, logD

1.856

Water Solubility, LogSw

-2.82

Polar Surface Area

58.854

Acid Dissociation Constant (pKa)

12.34

Base Dissociation Constant (pKb)

7.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.00

S535-0419 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

SH2 Library (10483 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S535-0419 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S535-0419?
Check Price and Availability of S535-0419, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S535-0419 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S535-0419
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S535-0419
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S535-0419 available by request